mirror of https://gitlab.com/QEF/q-e.git
1239 lines
43 KiB
Plaintext
1239 lines
43 KiB
Plaintext
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Program PWSCF v.7.0rc1 starts on 1Dec2021 at 11:19:28
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Git branch: dev-rism
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Last git commit: 0f89c8bb5a130116d85338b1454d7fb3d9957a45
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Last git commit date: Wed Dec 1 11:03:07 2021 +0900
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Last git commit subject: update Doc/release-notes
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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0 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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Found identity + ( -0.5000 0.0000 0.0000) symmetry
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This is a supercell, fractional translations are disabled
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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 187 187 54 8037 8037 1261
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Max 188 188 56 8044 8044 1262
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Sum 749 749 221 32157 32157 5047
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 10.8223 a.u.
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unit-cell volume = 2655.9321 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 12.00
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number of Kohn-Sham states= 10
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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scf convergence threshold = 1.0E-06
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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energy convergence thresh.= 1.0E-04
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force convergence thresh. = 1.0E-03
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Exchange-correlation= SLA PW PBE PBE
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( 1 4 3 4 0 0 0)
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nstep = 50
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Effective Screening Medium Method
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=================================
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Boundary Conditions: Vacuum-Slab-Metal
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total charge in unit cell = 0.0000
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grid points for fit at edges = 4
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>>>> FCP Relaxation is activated <<<<<
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Initial Total Charge = 0.000000 e
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Target Fermi Energy = -0.275546 Ry
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= -3.749000 eV
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celldm(1)= 10.822273 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 2.095374 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 0.477242 )
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PseudoPot. # 1 for Al read from file:
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/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/Al.pbe-n-van.UPF
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MD5 check sum: cbc97ad259b400557db688b98a6ada97
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Pseudo is Ultrasoft + core correction, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 893 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
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atomic species valence mass pseudopotential
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Al 3.00 26.98154 Al( 1.00)
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8 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Al tau( 2) = ( 0.5000000 0.0000000 0.0000000 )
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3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
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4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
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number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0300
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222
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k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.4444444
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k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.4444444
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k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.2222222
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k( 5) = ( 0.2500000 0.4166667 0.0000000), wk = 0.4444444
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k( 6) = ( 0.4166667 0.4166667 0.0000000), wk = 0.2222222
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Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
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Estimated max dynamical RAM per process > 9.36 MB
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Estimated total dynamical RAM > 37.46 MB
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Check: negative core charge= -0.000012
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Initial potential from superposition of free atoms
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starting charge 11.9901, renormalised to 12.0000
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negative rho (up, down): 1.687E-04 0.000E+00
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Starting wfcs are 16 randomized atomic wfcs
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total cpu time spent up to now is 0.4 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.8
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.80E-04, avg # of iterations = 12.0
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negative rho (up, down): 8.187E-05 0.000E+00
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total cpu time spent up to now is 0.7 secs
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total energy = -49.52053762 Ry
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estimated scf accuracy < 0.06890019 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 5.74E-04, avg # of iterations = 1.0
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negative rho (up, down): 1.851E-06 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -49.51131487 Ry
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estimated scf accuracy < 0.02561600 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 2.13E-04, avg # of iterations = 3.4
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negative rho (up, down): 4.305E-06 0.000E+00
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total cpu time spent up to now is 0.9 secs
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total energy = -49.51649582 Ry
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estimated scf accuracy < 0.00135073 Ry
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iteration # 4 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 1.13E-05, avg # of iterations = 3.8
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total cpu time spent up to now is 1.0 secs
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total energy = -49.51646320 Ry
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estimated scf accuracy < 0.00247500 Ry
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iteration # 5 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.13E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 1.1 secs
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total energy = -49.51662974 Ry
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estimated scf accuracy < 0.00013588 Ry
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iteration # 6 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 1.13E-06, avg # of iterations = 3.5
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negative rho (up, down): 2.047E-08 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -49.51676030 Ry
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estimated scf accuracy < 0.00000790 Ry
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iteration # 7 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 6.59E-08, avg # of iterations = 3.3
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total cpu time spent up to now is 1.4 secs
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total energy = -49.51674021 Ry
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estimated scf accuracy < 0.00015301 Ry
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iteration # 8 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 6.59E-08, avg # of iterations = 3.1
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total cpu time spent up to now is 1.4 secs
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total energy = -49.51672143 Ry
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estimated scf accuracy < 0.00006116 Ry
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iteration # 9 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 6.59E-08, avg # of iterations = 3.1
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total cpu time spent up to now is 1.6 secs
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total energy = -49.51672704 Ry
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estimated scf accuracy < 0.00000791 Ry
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iteration # 10 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 6.59E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 1.6 secs
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total energy = -49.51672284 Ry
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estimated scf accuracy < 0.00001110 Ry
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iteration # 11 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 6.59E-08, avg # of iterations = 2.5
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total cpu time spent up to now is 1.7 secs
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total energy = -49.51672283 Ry
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estimated scf accuracy < 0.00000125 Ry
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iteration # 12 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 1.04E-08, avg # of iterations = 3.1
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total cpu time spent up to now is 1.8 secs
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End of self-consistent calculation
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k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
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-11.3479 -7.7724 -7.7724 -6.0638 -6.0638 -5.3094 -4.2865 -3.4135
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-2.1206 -2.0739
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k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
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-11.0997 -8.9049 -7.5282 -5.8361 -5.3856 -5.0717 -4.4923 -3.9321
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-3.0042 -1.8430
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k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
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-10.6055 -9.8700 -7.0425 -6.3228 -5.3846 -4.7286 -4.5992 -3.9003
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-2.6575 -1.3848
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k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
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-10.8520 -8.6606 -8.6606 -6.5060 -4.8343 -4.2703 -4.2703 -2.9569
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-2.7702 -2.7702
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k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
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-10.3584 -9.6240 -8.1742 -7.4520 -4.3625 -3.8402 -3.6646 -3.2577
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-2.4578 -2.3045
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k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
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-9.8663 -9.1345 -9.1345 -8.4065 -3.8916 -3.1956 -3.1956 -2.5021
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-2.1098 -2.0457
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the Fermi energy is -4.2474 ev
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! total energy = -49.51672309 Ry
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estimated scf accuracy < 0.00000038 Ry
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smearing contrib. (-TS) = -0.00022429 Ry
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internal energy E=F+TS = -49.51649880 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = -320.17388417 Ry
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hartree contribution = 160.64585102 Ry
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xc contribution = -39.22058198 Ry
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ewald contribution = 149.23211632 Ry
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pot.stat. contrib. (-muN) = -0.00000000 Ry
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convergence has been achieved in 12 iterations
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BFGS Geometry Optimization
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Energy error = 0.0E+00 Ry
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Gradient error = 0.0E+00 Ry/Bohr
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FCP gradient error = 3.7E-02
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number of scf cycles = 1
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number of bfgs steps = 0
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grand-energy new = -49.5167230861 Ry
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new trust radius = 0.1831593819 bohr
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new conv_thr = 0.0000010000 Ry
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ATOMIC_POSITIONS (angstrom)
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Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
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Al 2.8634500380 0.0000000000 0.0000000000 0 0 0
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Al 0.0000000000 2.8634500380 0.0000000000 0 0 0
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Al 2.8634500380 2.8634500380 0.0000000000 0 0 0
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FCP: Total Charge = 0.000000 -> -0.015056
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FCP: Fermi Energy = -0.312178 Ry ( -4.247402 eV)
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FCP: Target Level = -0.275546 Ry ( -3.749000 eV)
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FCP: Force on FCP = 0.036632 Ry ( 0.498402 eV)
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FCP: Force Thr. = 0.000735 Ry ( 0.010000 eV)
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Writing config-only to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vp05.save/
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NEW-OLD atomic charge density approx. for the potential
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Check: negative core charge= -0.000012
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extrapolated charge 12.00000, renormalised to 12.01506
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total cpu time spent up to now is 1.9 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.91E-10, avg # of iterations = 7.2
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total cpu time spent up to now is 2.1 secs
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End of self-consistent calculation
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k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
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-11.3526 -7.7770 -7.7770 -6.0686 -6.0686 -5.3125 -4.2913 -3.4184
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-2.1251 -2.0771
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k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
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-11.1044 -8.9096 -7.5329 -5.8408 -5.3902 -5.0748 -4.4971 -3.9370
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-3.0074 -1.8462
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k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
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-10.6102 -9.8747 -7.0472 -6.3275 -5.3894 -4.7334 -4.6023 -3.9034
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-2.6622 -1.3880
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k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
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-10.8566 -8.6653 -8.6653 -6.5107 -4.8374 -4.2751 -4.2751 -2.9617
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-2.7734 -2.7734
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k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
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-10.3630 -9.6287 -8.1789 -7.4567 -4.3656 -3.8450 -3.6677 -3.2625
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-2.4626 -2.3077
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k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
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-9.8710 -9.1392 -9.1392 -8.4112 -3.8947 -3.1987 -3.1987 -2.5052
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-2.1146 -2.0506
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the Fermi energy is -4.2473 ev
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! total energy = -49.51702758 Ry
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estimated scf accuracy < 0.00000001 Ry
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smearing contrib. (-TS) = -0.00020102 Ry
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internal energy E=F+TS = -49.51682656 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = -320.57077417 Ry
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hartree contribution = 161.04779538 Ry
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xc contribution = -39.23011269 Ry
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ewald contribution = 149.23211632 Ry
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pot.stat. contrib. (-muN) = 0.00414859 Ry
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convergence has been achieved in 1 iterations
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Energy error = 3.0E-04 Ry
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Gradient error = 0.0E+00 Ry/Bohr
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FCP gradient error = 3.7E-02
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number of scf cycles = 2
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number of bfgs steps = 1
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grand-energy old = -49.5167230861 Ry
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grand-energy new = -49.5170275805 Ry
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WARNING: bfgs curvature condition failed, Theta= 0.800
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new trust radius = 0.2014753201 bohr
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new conv_thr = 0.0000000100 Ry
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ATOMIC_POSITIONS (angstrom)
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Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
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Al 2.8634500380 0.0000000000 0.0000000000 0 0 0
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Al 0.0000000000 2.8634500380 0.0000000000 0 0 0
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Al 2.8634500380 2.8634500380 0.0000000000 0 0 0
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FCP: Total Charge = -0.015056 -> -0.031617
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FCP: Fermi Energy = -0.312173 Ry ( -4.247327 eV)
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FCP: Target Level = -0.275546 Ry ( -3.749000 eV)
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FCP: Force on FCP = 0.036626 Ry ( 0.498327 eV)
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FCP: Force Thr. = 0.000735 Ry ( 0.010000 eV)
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Writing config-only to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vp05.save/
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NEW-OLD atomic charge density approx. for the potential
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Check: negative core charge= -0.000012
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extrapolated charge 12.01506, renormalised to 12.03162
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total cpu time spent up to now is 2.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 3.5
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total cpu time spent up to now is 2.2 secs
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total energy = -49.51711627 Ry
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estimated scf accuracy < 0.00049658 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.13E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 2.3 secs
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total energy = -49.51683918 Ry
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estimated scf accuracy < 0.00026430 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.20E-06, avg # of iterations = 3.7
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -49.51565630 Ry
|
|
estimated scf accuracy < 0.00222633 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.20E-06, avg # of iterations = 4.6
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -49.51982021 Ry
|
|
estimated scf accuracy < 0.00451822 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.20E-06, avg # of iterations = 8.5
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -49.51628666 Ry
|
|
estimated scf accuracy < 0.01193451 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.20E-06, avg # of iterations = 3.8
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -49.51684855 Ry
|
|
estimated scf accuracy < 0.00138958 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.20E-06, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -49.51707803 Ry
|
|
estimated scf accuracy < 0.00003631 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 3.02E-07, avg # of iterations = 2.9
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -49.51708379 Ry
|
|
estimated scf accuracy < 0.00001257 Ry
|
|
|
|
iteration # 9 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.04E-07, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -49.51708415 Ry
|
|
estimated scf accuracy < 0.00000370 Ry
|
|
|
|
iteration # 10 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.07E-08, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -49.51708502 Ry
|
|
estimated scf accuracy < 0.00000097 Ry
|
|
|
|
iteration # 11 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 8.05E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -49.51708790 Ry
|
|
estimated scf accuracy < 0.00000097 Ry
|
|
|
|
iteration # 12 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 8.05E-09, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -49.51708842 Ry
|
|
estimated scf accuracy < 0.00000059 Ry
|
|
|
|
iteration # 13 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.94E-09, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -49.51709036 Ry
|
|
estimated scf accuracy < 0.00000090 Ry
|
|
|
|
iteration # 14 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.94E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -49.51709145 Ry
|
|
estimated scf accuracy < 0.00000431 Ry
|
|
|
|
iteration # 15 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.94E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -49.51708730 Ry
|
|
estimated scf accuracy < 0.00000531 Ry
|
|
|
|
iteration # 16 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.94E-09, avg # of iterations = 2.9
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -49.51708757 Ry
|
|
estimated scf accuracy < 0.00000143 Ry
|
|
|
|
iteration # 17 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.94E-09, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -49.51709002 Ry
|
|
estimated scf accuracy < 0.00000133 Ry
|
|
|
|
iteration # 18 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.94E-09, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -49.51709294 Ry
|
|
estimated scf accuracy < 0.00000203 Ry
|
|
|
|
iteration # 19 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 4.94E-09, avg # of iterations = 2.9
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -49.51708704 Ry
|
|
estimated scf accuracy < 0.00000479 Ry
|
|
|
|
iteration # 20 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.94E-09, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -49.51708558 Ry
|
|
estimated scf accuracy < 0.00000024 Ry
|
|
|
|
iteration # 21 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.98E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
total energy = -49.51708842 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 22 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 3.09E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
|
|
|
|
-10.6337 -7.0580 -7.0580 -5.3493 -5.3493 -4.6155 -3.5718 -2.6981
|
|
-1.4069 -1.3759
|
|
|
|
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
|
|
|
|
-10.3855 -8.1907 -6.8138 -5.1215 -4.6710 -4.3777 -3.7777 -3.2172
|
|
-2.3084 -1.1448
|
|
|
|
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
|
|
|
|
-9.8912 -9.1558 -6.3281 -5.6083 -4.6700 -4.0139 -3.9049 -3.2054
|
|
-1.9428 -0.6863
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
|
|
|
|
-10.1377 -7.9463 -7.9463 -5.7915 -4.1401 -3.5557 -3.5557 -2.2414
|
|
-2.0742 -2.0742
|
|
|
|
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
|
|
|
|
-9.6441 -8.9098 -7.4599 -6.7377 -3.6680 -3.1255 -2.9696 -2.5427
|
|
-1.7431 -1.6082
|
|
|
|
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
|
|
|
|
-9.1521 -8.4203 -8.4203 -7.6922 -3.1968 -2.5002 -2.5002 -1.8063
|
|
-1.3947 -1.3302
|
|
|
|
the Fermi energy is -3.5309 ev
|
|
|
|
! total energy = -49.51708890 Ry
|
|
estimated scf accuracy < 8.0E-10 Ry
|
|
smearing contrib. (-TS) = -0.00015788 Ry
|
|
internal energy E=F+TS = -49.51693102 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -320.80723344 Ry
|
|
hartree contribution = 161.28155317 Ry
|
|
xc contribution = -39.23207912 Ry
|
|
ewald contribution = 149.23211632 Ry
|
|
pot.stat. contrib. (-muN) = 0.00871205 Ry
|
|
|
|
convergence has been achieved in 22 iterations
|
|
Energy error = 6.1E-05 Ry
|
|
Gradient error = 0.0E+00 Ry/Bohr
|
|
FCP gradient error = 1.6E-02
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
grand-energy old = -49.5170275805 Ry
|
|
grand-energy new = -49.5170889042 Ry
|
|
|
|
new trust radius = 0.0613254494 bohr
|
|
new conv_thr = 0.0000000100 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
|
|
Al 2.8634500380 0.0000000000 0.0000000000 0 0 0
|
|
Al 0.0000000000 2.8634500380 0.0000000000 0 0 0
|
|
Al 2.8634500380 2.8634500380 0.0000000000 0 0 0
|
|
|
|
|
|
FCP: Total Charge = -0.031617 -> -0.026576
|
|
FCP: Fermi Energy = -0.259520 Ry ( -3.530947 eV)
|
|
FCP: Target Level = -0.275546 Ry ( -3.749000 eV)
|
|
FCP: Force on FCP = -0.016027 Ry ( -0.218053 eV)
|
|
FCP: Force Thr. = 0.000735 Ry ( 0.010000 eV)
|
|
|
|
|
|
|
|
Writing config-only to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vp05.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative core charge= -0.000012
|
|
extrapolated charge 12.03162, renormalised to 12.02658
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.12E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -49.51714191 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.14E-10, avg # of iterations = 18.2
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -49.51716677 Ry
|
|
estimated scf accuracy < 0.00006540 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.14E-10, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -49.51716956 Ry
|
|
estimated scf accuracy < 0.00006872 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.14E-10, avg # of iterations = 3.6
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
total energy = -49.51716768 Ry
|
|
estimated scf accuracy < 0.00008056 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.14E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -49.51715392 Ry
|
|
estimated scf accuracy < 0.00007526 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.14E-10, avg # of iterations = 4.2
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -49.51714896 Ry
|
|
estimated scf accuracy < 0.00003445 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.14E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
total energy = -49.51714522 Ry
|
|
estimated scf accuracy < 0.00001817 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.14E-10, avg # of iterations = 3.9
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
total energy = -49.51714932 Ry
|
|
estimated scf accuracy < 0.00000796 Ry
|
|
|
|
iteration # 9 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.14E-10, avg # of iterations = 3.8
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -49.51714981 Ry
|
|
estimated scf accuracy < 0.00001869 Ry
|
|
|
|
iteration # 10 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.14E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -49.51713797 Ry
|
|
estimated scf accuracy < 0.00001873 Ry
|
|
|
|
iteration # 11 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 2.14E-10, avg # of iterations = 4.4
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -49.51714150 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 12 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.53E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
|
|
|
|
-10.7476 -7.1720 -7.1720 -5.4633 -5.4633 -4.7260 -3.6858 -2.8122
|
|
-1.5208 -1.4871
|
|
|
|
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
|
|
|
|
-10.4995 -8.3046 -6.9278 -5.2356 -4.7850 -4.4882 -3.8917 -3.3312
|
|
-2.4193 -1.2561
|
|
|
|
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
|
|
|
|
-10.0052 -9.2697 -6.4421 -5.7223 -4.7840 -4.1280 -4.0155 -3.3161
|
|
-2.0568 -0.7977
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
|
|
|
|
-10.2517 -8.0602 -8.0602 -5.9055 -4.2507 -3.6697 -3.6697 -2.3556
|
|
-2.1851 -2.1851
|
|
|
|
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
|
|
|
|
-9.7581 -9.0237 -7.5738 -6.8516 -3.7787 -3.2395 -3.0803 -2.6568
|
|
-1.8571 -1.7191
|
|
|
|
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
|
|
|
|
-9.2660 -8.5342 -8.5342 -7.8062 -3.3075 -2.6110 -2.6110 -1.9172
|
|
-1.5088 -1.4443
|
|
|
|
the Fermi energy is -3.6452 ev
|
|
|
|
! total energy = -49.51714133 Ry
|
|
estimated scf accuracy < 4.1E-10 Ry
|
|
smearing contrib. (-TS) = -0.00016641 Ry
|
|
internal energy E=F+TS = -49.51697492 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -320.70734322 Ry
|
|
hartree contribution = 161.18122886 Ry
|
|
xc contribution = -39.23029989 Ry
|
|
ewald contribution = 149.23211632 Ry
|
|
pot.stat. contrib. (-muN) = 0.00732302 Ry
|
|
|
|
convergence has been achieved in 12 iterations
|
|
Energy error = 5.2E-05 Ry
|
|
Gradient error = 0.0E+00 Ry/Bohr
|
|
FCP gradient error = 7.6E-03
|
|
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
grand-energy old = -49.5170889042 Ry
|
|
grand-energy new = -49.5171413286 Ry
|
|
|
|
new trust radius = 0.0557024189 bohr
|
|
new conv_thr = 0.0000000100 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
|
|
Al 2.8634500380 0.0000000000 0.0000000000 0 0 0
|
|
Al 0.0000000000 2.8634500380 0.0000000000 0 0 0
|
|
Al 2.8634500380 2.8634500380 0.0000000000 0 0 0
|
|
|
|
|
|
FCP: Total Charge = -0.026576 -> -0.021998
|
|
FCP: Fermi Energy = -0.267918 Ry ( -3.645212 eV)
|
|
FCP: Target Level = -0.275546 Ry ( -3.749000 eV)
|
|
FCP: Force on FCP = -0.007628 Ry ( -0.103788 eV)
|
|
FCP: Force Thr. = 0.000735 Ry ( 0.010000 eV)
|
|
|
|
|
|
|
|
Writing config-only to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vp05.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative core charge= -0.000012
|
|
extrapolated charge 12.02658, renormalised to 12.02200
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
total energy = -49.51715318 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.66E-10, avg # of iterations = 18.0
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -49.51717320 Ry
|
|
estimated scf accuracy < 0.00005332 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -49.51717495 Ry
|
|
estimated scf accuracy < 0.00005416 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -49.51718695 Ry
|
|
estimated scf accuracy < 0.00005553 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-10, avg # of iterations = 9.5
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -49.51720063 Ry
|
|
estimated scf accuracy < 0.00006607 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 3.9
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -49.51717984 Ry
|
|
estimated scf accuracy < 0.00008376 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 3.9
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
total energy = -49.51719204 Ry
|
|
estimated scf accuracy < 0.00005755 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 3.8
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
total energy = -49.51718071 Ry
|
|
estimated scf accuracy < 0.00007600 Ry
|
|
|
|
iteration # 9 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 3.9
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
total energy = -49.51716882 Ry
|
|
estimated scf accuracy < 0.00005058 Ry
|
|
|
|
iteration # 10 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-10, avg # of iterations = 12.7
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
total energy = -49.51713931 Ry
|
|
estimated scf accuracy < 0.00002657 Ry
|
|
|
|
iteration # 11 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 4.4
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -49.51714896 Ry
|
|
estimated scf accuracy < 0.00000078 Ry
|
|
|
|
iteration # 12 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
total energy = -49.51715046 Ry
|
|
estimated scf accuracy < 0.00000046 Ry
|
|
|
|
iteration # 13 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
total energy = -49.51714978 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 14 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 2.9
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
total energy = -49.51715284 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 15 ecut= 20.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-10, avg # of iterations = 8.3
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
total energy = -49.51715477 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 16 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
total energy = -49.51715145 Ry
|
|
estimated scf accuracy < 0.00000038 Ry
|
|
|
|
iteration # 17 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -49.51715237 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 18 ecut= 20.00 Ry beta= 0.30
|
|
RMM-DIIS diagonalization
|
|
ethr = 1.66E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
|
|
|
|
-10.8508 -7.2752 -7.2752 -5.5665 -5.5665 -4.8261 -3.7890 -2.9156
|
|
-1.6238 -1.5878
|
|
|
|
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
|
|
|
|
-10.6026 -8.4078 -7.0310 -5.3387 -4.8882 -4.5883 -3.9949 -3.4345
|
|
-2.5196 -1.3568
|
|
|
|
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
|
|
|
|
-10.1083 -9.3729 -6.5453 -5.8255 -4.8872 -4.2312 -4.1156 -3.4163
|
|
-2.1600 -0.8984
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
|
|
|
|
-10.3548 -8.1634 -8.1634 -6.0087 -4.3508 -3.7729 -3.7729 -2.4589
|
|
-2.2855 -2.2855
|
|
|
|
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
|
|
|
|
-9.8612 -9.1269 -7.6770 -6.9548 -3.8788 -3.3428 -3.1805 -2.7601
|
|
-1.9603 -1.8196
|
|
|
|
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
|
|
|
|
-9.3692 -8.6374 -8.6374 -7.9093 -3.4077 -2.7113 -2.7113 -2.0175
|
|
-1.6121 -1.5477
|
|
|
|
the Fermi energy is -3.7486 ev
|
|
|
|
! total energy = -49.51715253 Ry
|
|
estimated scf accuracy < 8.0E-10 Ry
|
|
smearing contrib. (-TS) = -0.00017494 Ry
|
|
internal energy E=F+TS = -49.51697759 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -320.61574301 Ry
|
|
hartree contribution = 161.08927212 Ry
|
|
xc contribution = -39.22868437 Ry
|
|
ewald contribution = 149.23211632 Ry
|
|
pot.stat. contrib. (-muN) = 0.00606135 Ry
|
|
|
|
convergence has been achieved in 18 iterations
|
|
Energy error = 1.1E-05 Ry
|
|
Gradient error = 0.0E+00 Ry/Bohr
|
|
FCP gradient error = 2.7E-05
|
|
|
|
|
|
bfgs converged in 5 scf cycles and 4 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
|
(criteria: force on FCP < 1.0E-02 eV)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final grand-energy = -49.5171525342 Ry
|
|
|
|
File /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vp05.bfgs deleted, as requested
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
|
|
Al 2.8634500380 0.0000000000 0.0000000000 0 0 0
|
|
Al 0.0000000000 2.8634500380 0.0000000000 0 0 0
|
|
Al 2.8634500380 2.8634500380 0.0000000000 0 0 0
|
|
End final coordinates
|
|
|
|
|
|
FCP: Total Charge = -0.021998
|
|
FCP: Fermi Energy = -0.275519 Ry ( -3.748629 eV)
|
|
FCP: Target Level = -0.275546 Ry ( -3.749000 eV)
|
|
FCP: Force on FCP = -0.000027 Ry ( -0.000371 eV)
|
|
FCP: Force Thr. = 0.000735 Ry ( 0.010000 eV)
|
|
|
|
|
|
|
|
Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vp05.save/
|
|
|
|
init_run : 0.39s CPU 0.40s WALL ( 1 calls)
|
|
electrons : 6.61s CPU 6.90s WALL ( 5 calls)
|
|
update_pot : 0.21s CPU 0.21s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
hinit0 : 0.29s CPU 0.30s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.79s CPU 4.98s WALL ( 69 calls)
|
|
sum_band : 0.91s CPU 0.95s WALL ( 69 calls)
|
|
v_of_rho : 0.61s CPU 0.63s WALL ( 70 calls)
|
|
newd : 0.17s CPU 0.18s WALL ( 70 calls)
|
|
mix_rho : 0.14s CPU 0.16s WALL ( 69 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.11s CPU 0.11s WALL ( 834 calls)
|
|
init_us_2:cp : 0.11s CPU 0.11s WALL ( 834 calls)
|
|
crmmdiagg : 1.85s CPU 1.94s WALL ( 270 calls)
|
|
wfcrot : 0.86s CPU 0.89s WALL ( 276 calls)
|
|
|
|
Called by *rmmdiagg:
|
|
h_psi : 3.53s CPU 3.61s WALL ( 1905 calls)
|
|
s_psi : 0.09s CPU 0.09s WALL ( 1905 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 731 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.16s CPU 0.16s WALL ( 1905 calls)
|
|
vloc_psi : 3.23s CPU 3.31s WALL ( 1905 calls)
|
|
add_vuspsi : 0.10s CPU 0.10s WALL ( 1905 calls)
|
|
|
|
General routines
|
|
calbec : 0.20s CPU 0.20s WALL ( 2319 calls)
|
|
fft : 0.32s CPU 0.33s WALL ( 778 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 69 calls)
|
|
fftw : 3.18s CPU 3.24s WALL ( 30072 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 7.30s CPU 7.63s WALL
|
|
|
|
|
|
This run was terminated on: 11:19:35 1Dec2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|